N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 659301
• 分子式: C25H28N4O3
• 平均质量: 432.51482
• 单一同位素质量: 432.21614078
• SMILES: c1(noc(c1)COc1cc2c(cc1)CCCC2)C(=O)NCCc1nc2c(c(n1)C)CCC2
• Canonical SMILES: O=C(c1noc(c1)COc1ccc2c(c1)CCCC2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C25H28N4O3/c1-16-21-7-4-8-22(21)28-24(27-16)11-12-26-25(30)23-14-20(32-29-23)15-31-19-10-9-17-5-2-3-6-18(17)13-19/h9-10,13-14H,2-8,11-12,15H2,1H3,(H,26,30)
• InChIKey: QVUBKLVAUYLCPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-5-[(5,6,7,8-tetrahydronaphthalen-2-yloxy)methyl]-1,2-oxazole-3-carboxamide
• 别名: N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-5-[(5,6,7,8-tetrahydro-2-naphthalenyloxy)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.175157
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.1478086
• LogD (pH = 7.4): 4.148136
• Log P: 4.1481466
• 摩尔折射率: 122.0745 cm^3
• 极化性: 45.65145 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.06
• LOG S: -7.43
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 7